3-[(2-amino-4-oxo-5,5-diphenyl-3H-pyrrol-3-yl)methyl]-N-(3-methoxypropyl)benzamide

C28H29N3O3 — CID 59386925

IUPAC3-[(2-amino-4-oxo-5,5-diphenyl-3H-pyrrol-3-yl)methyl]-N-(3-methoxypropyl)benzamide
SMILESCOCCCNC(=O)c1cccc(CC2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)c1
InChIInChI=1S/C28H29N3O3/c1-34-17-9-16-30-27(33)21-11-8-10-20(18-21)19-24-25(32)28(31-26(24)29,22-12-4-2-5-13-22)23-14-6-3-7-15-23/h2-8,10-15,18,24H,9,16-17,19H2,1H3,(H2,29,31)(H,30,33)
InChIKeyXLHAIIAIRRCMAZ-UHFFFAOYSA-N
MW455.56 g/mol
LogP3.50
Rot. Bonds9

About 3-[(2-amino-4-oxo-5,5-diphenyl-3H-pyrrol-3-yl)methyl]-N-(3-methoxypropyl)benzamide

3-[(2-amino-4-oxo-5,5-diphenyl-3H-pyrrol-3-yl)methyl]-N-(3-methoxypropyl)benzamide (PubChem CID 59386925) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is 3-[(2-amino-4-oxo-5,5-diphenyl-3H-pyrrol-3-yl)methyl]-N-(3-methoxypropyl)benzamide.

Molecular Properties

Compound Name3-[(2-amino-4-oxo-5,5-diphenyl-3H-pyrrol-3-yl)methyl]-N-(3-methoxypropyl)benzamide
PubChem CID59386925
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name3-[(2-amino-4-oxo-5,5-diphenyl-3H-pyrrol-3-yl)methyl]-N-(3-methoxypropyl)benzamide
SMILESCOCCCNC(=O)c1cccc(CC2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)c1
InChIInChI=1S/C28H29N3O3/c1-34-17-9-16-30-27(33)21-11-8-10-20(18-21)19-24-25(32)28(31-26(24)29,22-12-4-2-5-13-22)23-14-6-3-7-15-23/h2-8,10-15,18,24H,9,16-17,19H2,1H3,(H2,29,31)(H,30,33)
InChIKeyXLHAIIAIRRCMAZ-UHFFFAOYSA-N
XLogP3.50
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-N-(2-methoxyethyl)-1-N-(3-methoxypropyl)benzene-1,3-dicarboxamide
CID 109052487
3-amino-N-[3-(2-phenylethoxy)propyl]benzamide;hydrochloride
CID 119739690
1-N-(3-methoxypropyl)-3-N-[(3-methylphenyl)methyl]benzene-1,3-dicarboxamide
CID 109052676
3-[benzyl-(2-chlorophenyl)sulfamoyl]-N-(3-methoxypropyl)benzamide
CID 2538961
3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(2-methylpropyl)benzamide
CID 59387439
3-amino-N-(3-phenoxypropyl)benzamide
CID 62074463
N-(3-phenylmethoxypropyl)benzamide
CID 60701514
3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3-methoxypropyl)benzamide
CID 42754274
3-N-[(2-fluorophenyl)methyl]-1-N-(3-methoxypropyl)benzene-1,3-dicarboxamide
CID 109052680
3-N-benzyl-1-N-(2-methoxyethyl)-3-N-methylbenzene-1,3-dicarboxamide
CID 109052503
3-(2-methoxyethylsulfamoyl)-N-(3-methoxypropyl)benzamide
CID 55565589
N-(3-methoxypropyl)-3-[[2-[3-(3-phenylpropanoylamino)anilino]acetyl]amino]benzamide
CID 54837559

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-4-oxo-5,5-diphenyl-3H-pyrrol-3-yl)methyl]-N-(3-methoxypropyl)benzamide?
The IUPAC name of 3-[(2-amino-4-oxo-5,5-diphenyl-3H-pyrrol-3-yl)methyl]-N-(3-methoxypropyl)benzamide (CID 59386925) is 3-[(2-amino-4-oxo-5,5-diphenyl-3H-pyrrol-3-yl)methyl]-N-(3-methoxypropyl)benzamide.
What is the SMILES notation for 3-[(2-amino-4-oxo-5,5-diphenyl-3H-pyrrol-3-yl)methyl]-N-(3-methoxypropyl)benzamide?
The canonical SMILES for 3-[(2-amino-4-oxo-5,5-diphenyl-3H-pyrrol-3-yl)methyl]-N-(3-methoxypropyl)benzamide is COCCCNC(=O)c1cccc(CC2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)c1.
What is the InChIKey of 3-[(2-amino-4-oxo-5,5-diphenyl-3H-pyrrol-3-yl)methyl]-N-(3-methoxypropyl)benzamide?
The InChIKey is XLHAIIAIRRCMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-34-17-9-16-30-27(33)21-11-8-10-20(18-21)19-24-25(32)28(31-26(24)29,22-12-4-2-5-13-22)23-14-6-3-7-15-23/h2-8,10-15,18,24H,9,16-17,19H2,1H3,(H2,29,31)(H,30,33).
What are the key properties of 3-[(2-amino-4-oxo-5,5-diphenyl-3H-pyrrol-3-yl)methyl]-N-(3-methoxypropyl)benzamide?
3-[(2-amino-4-oxo-5,5-diphenyl-3H-pyrrol-3-yl)methyl]-N-(3-methoxypropyl)benzamide has a molecular weight of 455.56 g/mol, XLogP of 3.50, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-4-oxo-5,5-diphenyl-3H-pyrrol-3-yl)methyl]-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 59386925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).